The electron paramagnetic resonance (EPR) parameters (the anisotropic g factors, the hyperfine structure parameters and the quadrupole coupling constant Q) and local structure for Cu2+ in BeO are theoretically investigated from the perturbation formulas of these parameters for a 3d9 ion under trigonally distorted tetrahedra. The ligand orbital and spin-orbit coupling contributions are included in the basis of the cluster approach, in view of the strong covalency of the [CuO4]6- cluster. From the calculations, the impurity Cu2+ is suggested not to occupy exactly the ideal Be2+ site but to suffer a slight inward displacement (≍0.024 Å) toward the ligand triangle along the C3 axis. The theoretical EPR parameters show good agreement with the experimental data.
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crystal fields and spin Hamiltonians;
electron paramagnetic resonance
Document Type: Research Article
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China
Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, P.R. China,Chinese Academy of Sciences, International Centre for Materials Physics, Shenyang, P.R. China
Publication date: 2009-02-01